5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione

C9H8BrF3N2S — CID 106480282

IUPAC5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
SMILESFC(F)(F)Cc1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C9H8BrF3N2S/c10-6-7(4-1-2-4)14-5(15-8(6)16)3-9(11,12)13/h4H,1-3H2,(H,14,15,16)
InChIKeyNBCJRKZGNSJRFH-UHFFFAOYSA-N
MW313.14 g/mol
LogP3.88
Rot. Bonds2

About 5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione

5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione (PubChem CID 106480282) has the molecular formula C9H8BrF3N2S and a molecular weight of 313.14 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
PubChem CID106480282
Molecular FormulaC9H8BrF3N2S
Molecular Weight313.14 g/mol
Exact Mass311.95
IUPAC Name5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
SMILESFC(F)(F)Cc1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C9H8BrF3N2S/c10-6-7(4-1-2-4)14-5(15-8(6)16)3-9(11,12)13/h4H,1-3H2,(H,14,15,16)
InChIKeyNBCJRKZGNSJRFH-UHFFFAOYSA-N
XLogP3.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106478363
6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106478390
5-bromo-6-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479259
5-bromo-6-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479287
5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479530
5-bromo-6-tert-butyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479558
5-bromo-6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479763
5-bromo-6-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479788
5-bromo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106480027
5-bromo-6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106480054
5-bromo-6-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106480301
5-bromo-6-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106480302

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione (CID 106480282) is 5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione is FC(F)(F)Cc1nc(=S)c(Br)c(C2CC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The InChIKey is NBCJRKZGNSJRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2S/c10-6-7(4-1-2-4)14-5(15-8(6)16)3-9(11,12)13/h4H,1-3H2,(H,14,15,16).
What are the key properties of 5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione has a molecular weight of 313.14 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).